2-[4-(1-methoxycyclopropyl)phenyl]-2-oxoacetic acid

C12H12O4 — CID 117109005

IUPAC2-[4-(1-methoxycyclopropyl)phenyl]-2-oxoacetic acid
SMILESCOC1(c2ccc(C(=O)C(=O)O)cc2)CC1
InChIInChI=1S/C12H12O4/c1-16-12(6-7-12)9-4-2-8(3-5-9)10(13)11(14)15/h2-5H,6-7H2,1H3,(H,14,15)
InChIKeyUUZFUUXTWSPDBF-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.59
Rot. Bonds4

About 2-[4-(1-methoxycyclopropyl)phenyl]-2-oxoacetic acid

2-[4-(1-methoxycyclopropyl)phenyl]-2-oxoacetic acid (PubChem CID 117109005) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 2-[4-(1-methoxycyclopropyl)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-(1-methoxycyclopropyl)phenyl]-2-oxoacetic acid
PubChem CID117109005
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name2-[4-(1-methoxycyclopropyl)phenyl]-2-oxoacetic acid
SMILESCOC1(c2ccc(C(=O)C(=O)O)cc2)CC1
InChIInChI=1S/C12H12O4/c1-16-12(6-7-12)9-4-2-8(3-5-9)10(13)11(14)15/h2-5H,6-7H2,1H3,(H,14,15)
InChIKeyUUZFUUXTWSPDBF-UHFFFAOYSA-N
XLogP1.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[4-(1-methoxycyclopropyl)phenyl]-2-oxoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methoxycyclopropyl)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-(1-methoxycyclopropyl)phenyl]-2-oxoacetic acid (CID 117109005) is 2-[4-(1-methoxycyclopropyl)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-(1-methoxycyclopropyl)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-(1-methoxycyclopropyl)phenyl]-2-oxoacetic acid is COC1(c2ccc(C(=O)C(=O)O)cc2)CC1.
What is the InChIKey of 2-[4-(1-methoxycyclopropyl)phenyl]-2-oxoacetic acid?
The InChIKey is UUZFUUXTWSPDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-16-12(6-7-12)9-4-2-8(3-5-9)10(13)11(14)15/h2-5H,6-7H2,1H3,(H,14,15).
What are the key properties of 2-[4-(1-methoxycyclopropyl)phenyl]-2-oxoacetic acid?
2-[4-(1-methoxycyclopropyl)phenyl]-2-oxoacetic acid has a molecular weight of 220.22 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methoxycyclopropyl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 117109005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).